Mrv0541 10141413212D          

 18 20  0  0  0  0            999 V2000
    0.4623    3.5828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3446    3.4112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9013    2.0135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0144    2.9697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5996    2.6266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4533    2.6266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0943    2.1851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8394    2.9697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1984    3.4112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0476    2.0135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3914    3.5828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7594    2.1851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4066    2.4551    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2603    2.4551    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7504    4.0243    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3025    1.2289    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4269    1.7001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1364    4.3674    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  2  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  8  7  2  0  0  0  0
  9  6  1  0  0  0  0
 10  5  2  0  0  0  0
 11  8  1  0  0  0  0
 11  9  2  0  0  0  0
 12  4  2  0  0  0  0
 12 10  1  0  0  0  0
 13  5  1  0  0  0  0
 14  6  1  0  0  0  0
 15  9  1  0  0  0  0
 16 10  1  0  0  0  0
 17  7  1  0  0  0  0
 17 12  1  0  0  0  0
 11 18  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2157

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC2=C(C3=C(O2)C(Cl)=C(Cl)C=C3)C(Cl)=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C12H3Cl5O/c13-5-2-1-4-8-7(18-12(4)10(5)16)3-6(14)9(15)11(8)17/h1-3H

> <INCHI_KEY>
NZUPQBVDIWCPBX-UHFFFAOYSA-N

> <FORMULA>
C12H3Cl5O

> <MOLECULAR_WEIGHT>
340.417

> <EXACT_MASS>
337.862653253

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
29.803408455574555

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,4,5,10,11-pentachloro-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(9),2(7),3,5,10,12-hexaene

> <ALOGPS_LOGP>
6.67

> <JCHEM_LOGP>
6.171470478666666

> <ALOGPS_LOGS>
-5.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0039695179824975

> <JCHEM_POLAR_SURFACE_AREA>
13.14

> <JCHEM_REFRACTIVITY>
75.2508

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.01e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4,5,10,11-pentachloro-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(9),2(7),3,5,10,12-hexaene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2157

> <NAME>
1,2,3,6,7-Pentachlorodibenzofuran

> <CAS>
57117-42-7

> <SYNONYMS>
1,2,3,6,7-PENTACHLORODIBENZOFURAN; Dibenzofuran, 1,2,3,6,7-pentachloro

> <TYPES>
Organic Compound; Organochloride; Aromatic Hydrocarbon; Industrial By-product/Pollutant; Pesticide; Dibenzofuran; Pollutant; Chlorinated Dibenzofuran; Lachrymator; Industrial/Workplace Toxin; Synthetic Compound

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